GENERAL INFO

Title: 000255013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24Cl2N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1879.94891494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3153 5.0981 1.4095 5.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2974 -159.5957 -177.3662 3.8798 -4.0290 0.9802

JOB |

Energies

Energy Value Units
SCF Done: -1879.94892319 Eh
Zero-point correction 0.396647 Eh
Thermal correction to Energy 0.423026 Eh
Thermal correction to Enthalpy 0.423970 Eh
Thermal correction to Gibbs Free Energy 0.334788 Eh
Sum of electronic and zero-point Energies -1879.552276 Eh
Sum of electronic and thermal Energies -1879.525897 Eh
Sum of electronic and thermal Enthalpies -1879.524953 Eh
Sum of electronic and thermal Free Energies -1879.614135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5644 -4.7578 -2.1507 5.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6172 -164.0406 -169.6503 -3.3788 5.7011 9.1924

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